Dear all,
Could you please help me with generating a droplet from a solvent on a solid surface?
Is there any way to do it by gromacs commands?
I apperciate your responses in advance.
Best
Hi,
Is there any way to do it by gromacs commands?
None that I am aware of, unfortunately.
What I personally do is to manually ‘carve’ it from a fully-solvated liquid box; you can write a simple Python script that takes a .gro or a .pdb file and deletes all the atoms from all the molecules whose distance from a fixed point is larger than a radius R.
Then, you can place it close to your solid surface and simulate its wetting, until the droplet reaches its equilibrium shape. Bear in mind you may want to run minimization first to let the molecules at the new liquid-vacuum interface to reconfigure to a lower energy state.